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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Introduction to a Virtual Issue on root traits

Plant traits – ‘morphological, anatomical, physiological, biochem-ical and phenological characteristics of plants and their organs’(Kattge et al., 2011) – are increasingly being harnessed byempiricists and modelers as a framework to understand patternsin the structure and function of specie s across the globe. Trait-basedecology, which emphasizes functional traits over the taxonomicalrelationships among organisms (Laliberte, 2017), promises toimprove generality, synthesis, and predictive ability across ecolog-ical scales (Shipley et al., 2016). Indeed, plant trait studies areincreasingly prominent in the literature: a simple Web of Sciencesearch on the term indicates a surge in publications from 2576during the three-year period from 1999 to 2001 to 13 234 in thethree-year period between 2014 and 2016. However, the mostcommon plant traits described in the literature relate to above -ground organs and their function, including leaf morphology,photosynthetic parameters, and above ground growth rate. Roottraits, particularly those of fine roots associated with criticalbelowground plant functions, are much less studied – they are, afterall, harder to measure and less likely to have a role in ecosystemmodels as they are encoded today. Although the TRY database ofplant traits (Kattge et al., 2011) has been a highly valuable resourcefor plant and ecosystem ecologists, < 1% of the data entries describefine-root functional traits. This glaring gap in our knowledge of thebelowground half of ecosystem function has led to a chorus of pleasin recent years for a stronger emphasis on the measurement andunderstanding of root traits (e.g . Bardgett et al., 2014).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

A hydrophobic anchor mechanism defines a deacetylase family that suppresses host response against YopJ effectors

Several Pseudomonas<\em> and Xanthomonas<\em> species are plant pathogens that infect the model organism Arabidopsis<\em> thaliana<\em> and important crops such as Brassica<\em>. Resistant plants contain the infection by rapid cell death of the infected area through the hypersensitive response (HR). A family of highly related α/β hydrolases is involved in diverse processes in all domains of life. Functional details of their catalytic machinery, however, remained unclear. We report the crystal structures of α/β hydrolases representing two different clades of the family, including the protein SOBER1, which suppresses AvrBsT-incited HR in Arabidopsis<\em>. Our results reveal a unique hydrophobic anchor mechanism that defines a previously unknown family of protein deacetylases. Furthermore, this study identifies a lid-loop as general feature for substrate turnover in acyl-protein thioesterases and the described family of deacetylases. Furthermore, we found that SOBER1’s biological function is not restricted to Arabidopsis<\em> thaliana<\em> and not limited to suppress HR induced by AvrBsT.

Bürger, Marco↗
DOE OSTI2015

First principles-based multiparadigm, multiscale strategy for simulating complex materials processes with applications to amorphous SiC films

Progress has recently been made in developing reactive force fields to describe chemical reactions in systems too large for quantum mechanical (QM) methods. In particular, ReaxFF, a force field with parameters that are obtained solely from fitting QM reaction data, has been used to predict structures and properties of many materials. Important applications require, however, determination of the final structures produced by such complex processes as chemical vapor deposition, atomic layer deposition, and formation of ceramic films by pyrolysis of polymers. This requires the force field to properly describe the formation of other products of the process, in addition to yielding the final structure of the material. We describe a strategy for accomplishing this and present an example of its use for forming amorphous SiC films that have a wide variety of applications. Extensive reactive molecular dynamics (MD) simulations have been carried out to simulate the pyrolysis of hydridopolycarbosilane. The reaction products all agree with the experimental data. After removing the reaction products, the system is cooled down to room temperature at which it produces amorphous SiC film, for which the computed radial distribution function, x-ray diffraction pattern, and the equation of state describing the three main SiC polytypes agree with the data and with the QM calculations. Extensive MD simulations have also been carried out to compute other structural properties, as well the effective diffusivities of light gases in the amorphous SiC film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Developing a Distributed Trust Model for Distributed Energy Resources

Electric power system operators can manage distribution system reliability by coordinating end customer usage of distributed energy resources. The end customers in this regard are Service Provisioning Customers, who provide their energy resources to a Grid Service Provider, which in turn dispatches large aggregations of distributed energy resources to provide reliable service to the power system.The security of this system relies upon information protection mechanisms, as described in IEEE 2030.5. However, in addition to preventive security measures, a monitoring function is required to ensure trustworthiness. Trust models are a method to detect and respond to both expected and unexpected behavior. Different trust models are required for various types and characteristics of each situation. This paper will describe the topics that must be considered when developing a trust model as it applies to distributed energy resources. The major contribution of this paper is the creation and application of a Distributed Trust Model applied to distributed energy resources.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

To address the challenge of performance portability and facilitate the implementation of electronic structure solvers, we developed the basic matrix library (BML) and Parallel, Rapid O(N), and Graph-based Recursive Electronic Structure Solver (PROGRESS) library. The BML implements linear algebra operations necessary for electronic structure kernels using a unified user interface for various matrix formats (dense and sparse) and architectures (CPUs and GPUs). Focusing on density functional theory and tight-binding models, PROGRESS implements several solvers for computing the single-particle density matrix and relies on BML. In this paper, we describe the general strategies used for these implementations on various computer architectures, using OpenMP target functionalities on GPUs, in conjunction with third-party libraries to handle performance critical numerical kernels. In this study, we demonstrate the portability of this approach and its performance in benchmark problems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Modernization at the Y-12 National Security Complex: A Case for Additional Experimental Benchmarks

Efforts are underway at the Y-12 National Security Complex (Y-12) to modernize the recovery, purification, and consolidation of un-irradiated, highly enriched uranium metal. Successful integration of advanced technology such as Electrorefining (ER) eliminates many of the intermediate chemistry systems and processes that are the current and historical basis of the nuclear fuel cycle at Y-12. The cost of operations, the inventory of hazardous chemicals, and the volume of waste are significantly reduced by ER. It also introduces unique material forms and compositions related to the chemistry of chloride salts for further consideration in safety analysis and engineering. The work herein briefly describes recent investigations of nuclear criticality for 235UO2Cl2 (uranyl chloride) and 6LiCl (lithium chloride) in aqueous solution. Of particular interest is the minimum critical mass of highly enriched uranium as a function of the molar ratio of 6Li to 235U. The work herein also briefly describes recent investigations of nuclear criticality for 235U metal reflected by salt mixtures of 6LiCl or 7LiCl (lithium chloride), KCl (potassium chloride), and 235UCl3 or 238UCl3 (uranium tri-chloride). Computational methods for analysis of nuclear criticality safety and published nuclear data are employed in the absence of directly relevant experimental criticality benchmarks.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bacterial Community Assembly, Succession, and Metabolic Function during Outdoor Cultivation of Microchloropsis salina

Outdoor cultivation of microalgae has promising potential for renewable bioenergy, but there is a knowledge gap on the structure and function of the algal microbiome that coinhabits these ecosystems. Here, we describe the assembly mechanisms, taxonomic structure, and metabolic potential of bacteria associated with Microchloropsis salina cultivated outdoors. Open mesocosms were inoculated with algal cultures that were either free of bacteria or coincubated with one of two different strains of alga-associated bacteria and were sampled across five time points taken over multiple harvesting rounds of a 40-day experiment. Using quantitative analyses of metagenome-assembled genomes (MAGs), we tracked bacterial community compositional abundance and taxon-specific functional capacity involved in algal-bacterial interactions. One of the inoculated bacteria (Alteromonas sp.) persisted and dispersed across mesocosms, whereas the other inoculated strain (Phaeobacter gallaeciensis) disappeared by day 17 while a taxonomically similar but functionally distinct Phaeobacter strain became established. The inoculated strains were less abundant than 6 numerically dominant newly recruited taxa with functional capacities for mutualistic or saprophytic lifestyles, suggesting a generalist approach to persistence. This includes a highly abundant unclassified Rhodobacteraceae species that fluctuated between 25% and 77% of the total community. Overall, we did not find evidence for priority effects exerted by the distinct inoculum conditions; all mesocosms converged with similar microbial community compositions by the end of the experiment. Instead, we infer that the 15 total populations were retained due to host selection, as they showed high metabolic potential for algal-bacterial interactions such as recycling alga-produced carbon and nitrogen and production of vitamins and secondary metabolites associated with algal growth and senescence, including B vitamins, tropodithietic acid, and roseobacticides.

rhodobacteraceae↗
DOE OSTI2016

Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene

Bulk black phosphorus has two optical phonon modes labeled as A{sub g}{sup 2} and B{sub 2u}, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. Here, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B{sub 2u} and A{sub g}{sup 2} modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B{sub 2u}-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Quantum motion of a point particle in the presence of the Aharonov–Bohm potential in curved space

The nonrelativistic quantum dynamics of a spinless charged particle in the presence of the Aharonov–Bohm potential in curved space is considered. We chose the surface as being a cone defined by a line element in polar coordinates. The geometry of this line element establishes that the motion of the particle can occur on the surface of a cone or an anti-cone. As a consequence of the nontrivial topology of the cone and also because of two-dimensional confinement, the geometric potential should be taken into account. At first, we establish the conditions for the particle describing a circular path in such a context. Because of the presence of the geometric potential, which contains a singular term, we use the self-adjoint extension method in order to describe the dynamics in all space including the singularity. Expressions are obtained for the bound state energies and wave functions. -- Highlights: •Motion of particle under the influence of magnetic field in curved space. •Bound state for Aharonov–Bohm problem. •Particle describing a circular path. •Determination of the self-adjoint extension parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Forward Modeling of Large-scale Structure: An Open-source Approach with Halotools

Here, we present the first stable release of Halotools (v0.2), a community-driven Python package designed to build and test models of the galaxy-halo connection. Halotools provides a modular platform for creating mock universes of galaxies starting from a catalog of dark matter halos obtained from a cosmological simulation. The package supports many of the common forms used to describe galaxy-halo models: the halo occupation distribution (HOD), the conditional luminosity function (CLF), abundance matching, and alternatives to these models that include effects such as environmental quenching or variable galaxy assembly bias. Satellite galaxies can be modeled to live in subhalos, or to follow custom number density profiles within their halos, including spatial and/or velocity bias with respect to the dark matter profile. Here, the package has an optimized toolkit to make mock observations on a synthetic galaxy population, including galaxy clustering, galaxy-galaxy lensing, galaxy group identification, RSD multipoles, void statistics, pairwise velocities and others, allowing direct comparison to observations. Halotools is object-oriented, enabling complex models to be built from a set of simple, interchangeable components, including those of your own creation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Vegetable Oil Based Polyurethane Containing 1,2,3-Triazolium Functional Groups as Antimicrobial Wound Dressing

Preparation of antimicrobial polyurethane wound dressing membranes from a mixture of castor oil and a novel soybean oil-based polyol containing 1,2,3-triazolium rings (QTSBO) was described in this research. QTSBO was prepared through N-alkylation of 1,2,3-triazole functional soybean oil (TSBO) with methyl iodide, and TSBO was synthesized from an azidated soybean oil and propargyl alcohol through click reaction. The excellent tensile strength of these dressings under dry state and minimum deterioration of this property at fully hydrated state guaranteed the mechanical protection of wounds during the entire period of the healing process. The measured quantities of equilibrium water absorption and water vapor transmission rate for the optimized dressings confirmed the applicability of the selected formulations for the preservation of proper moist environment over low exuding wounds. The cyto-compatibility of dressings was verified by the excellent ability of the dressings to support the growth and proliferation of dermal fibroblasts. Due to the presence of 1,2,3-triazolium rings the dressing showed efficient antimicrobial activity against different bacterial and fungal stains. Therefore, these dressing could promote wound healing by preserving moist and hygienic environment over the wound bed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Superfluidity of heated Fermi systems in the static fluctuation approximation

Superfluidity properties of heated finite Fermi systems are studied in the static fluctuation approximation, which is an original method. This method relies on a single and controlled approximation, which permits taking correctly into account quasiparticle correlations and thereby going beyond the independent-quasiparticle model. A closed self-consistent set of equations for calculating correlation functions at finite temperature is obtained for a finite Fermi system described by the Bardeen–Cooper–Schrieffer Hamiltonian. An equation for the energy gap is found with allowance for fluctuation effects. It is shown that the phase transition to the supefluid state is smeared upon the inclusion of fluctuations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Analytic gradients for compressed multistate pair-density functional theory

Photochemical reactions often involve states that are closely coupled due to near degeneracies, for example by proximity to conical intersections. Therefore, a multistate method is used to accurately describe these states; for example, ordinary perturbation theory is replaced by quasidegenerate perturbation theory. Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to approximate the full dynamical correlation energy of strongly correlated systems, and we recently proposed compressed multistate pair-density functional theory (CMS-PDFT) to treat closely coupled states. In the present paper, we report the implementation of analytic gradients for CMS-PDFT in both OpenMolcas and PySCF, and here we illustrate the use of these gradients by applying the method to the excited states of formaldehyde and phenol.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Branch-and-Bound algorithm applied to uncertainty quantification of a Boiling Water Reactor Station Blackout

Evaluation of the impacts of uncertainty and sensitivity in modeling presents a significant set of challenges in particular to high fidelity modeling. Computational costs and validation of models creates a need for cost effective decision making with regards to experiment design. Experiments designed to validate computation models can be used to reduce uncertainty in the physical model. In some cases, large uncertainty in a particular aspect of the model may or may not have a large impact on the final results. For example, modeling of a relief valve may result in large uncertainty, however, the actual effects on final peak clad temperature in a reactor transient may be small and the large uncertainty with respect to valve modeling may be considered acceptable. Additionally, the ability to determine the adequacy of a model and the validation supporting it should be considered within a risk informed framework. Low fidelity modeling with large uncertainty may be considered adequate if the uncertainty is considered acceptable with respect to risk. In other words, models that are used to evaluate the probability of failure should be evaluated more rigorously with the intent of increasing safety margin. Probabilistic risk assessment (PRA) techniques have traditionally been used to identify accident conditions and transients. Traditional classical event tree methods utilize analysts’ knowledge and experience to identify the important timing of events in coordination with thermal-hydraulic modeling. These methods lack the capability to evaluate complex dynamic systems. In these systems, time and energy scales associated with transient events may vary as a function of transition times and energies to arrive at a different physical state. Dynamic PRA (DPRA) methods provide a more rigorous analysis of complex dynamic systems. Unfortunately DPRA methods introduce issues associated with combinatorial explosion of states. This study presents a methodology to address combinatorial explosion using a Branch-and-Bound algorithm applied to Dynamic Event Trees (DET), which utilize LENDIT (L – Length, E – Energy, N – Number, D – Distribution, I – Information, and T – Time) as well as a set theory to describe system, state, resource, and response (S2R2) sets to create bounding functions for the DET. The optimization of the DET in identifying high probability failure branches is extended to create a Phenomenological Identification and Ranking Table (PIRT) methodology to evaluate modeling parameters important to safety of those failure branches that have a high probability of failure. The PIRT can then be used as a tool to identify and evaluate the need for experimental validation of models that have the potential to reduce risk. Finally, in order to demonstrate this methodology, a Boiling Water Reactor (BWR) Station Blackout (SBO) case study is presented.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory

This paper presents an application of mean force kinetic theory (MFT) to the calculation of the self-diffusivity of CO 2 in the supercritical fluid regime. Two modifications to the typical application of MFT are employed to allow its application to a system of molecular species. Therefore, the first is the assumption that the inter-particle potential of mean force can be obtained from the molecule center-of-mass pair correlation function, which in the case of CO 2 is the C–C pair correlation function. The second is a new definition of the Enskog factor that describes the effect of correlations at the surface of the collision volume. The new definition retains the physical picture that this quantity represents a local density increase, resulting from particle correlations, relative to that in the zero density homogeneous fluid limit. These calculations are facilitated by the calculation of pair correlation functions from molecular dynamics (MD) simulations using the FEPM2 molecular CO2 model. The self-diffusivity calculated from theory is in good agreement with that from MD simulations up to and slightly beyond the density at the location of the Frenkel line. The calculation is compared with and is found to perform similarly well to other commonly used models but has a greater potential for application to systems of mixed species and to systems of particles with long range interatomic potentials due to electrostatic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Density functional theory study of cerium deuterides

Here, we present a density functional theory study of cerium deuterides, varying deuterium content and temperature. Results are discussed in relation to ejecta experiments recently described in [J. Dynam. Mat. Behav. 1, 12 (2017)]. Using quantum molecular dynamics, we calculate diffusion coefficients, radial distribution functions, and heat capacities of these materials. Properties are calculated over temperatures ranging from 500-4000K at near ambient pressure and at 2.37 fold compression. We find that deuterium diffusion occurs rapidly accross this temperature and compression region and that heat capacity calculations are in agreement with approximations made in experiments. For cerium metal, a comparison of self-diffusion coefficient and viscosity with experimental data and analytical models shows excellent agreement. Lastly, we discuss the stucture of cerium deuterides with respect to radial distribution functions and provide fitted equations for diffusion coefficients over temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Model Predictive Fault-Tolerant Tracking Control for PDF Control Systems With Packet Losses

In this article, a fault-tolerant tracking control strategy is investigated for nonlinear probability density function (PDF) control systems with the actuator fault, uncertainties, unknown disturbance, and random packet losses. The control input signal dropout and measurement signal dropouts are described as the independent Bernoulli distribution. An adaptive fault diagnosis (FD) observer based on the Lyapunov function is given to simultaneously estimate the fault, disturbance, and state with packet losses. Furthermore, different from the traditional robust fault-tolerant control (FTC), a new active fault-tolerant tracking controller is designed based on the model predictive control framework, which has better adaptive fault-tolerant performance. Finally, the validity of the proposed FTC method has been proved by a simulation study of a papermaking process.

42 ENGINEERING↗
DOE OSTI2025

Thiol- and Disulfide-Functionalized Polycyclooctene: Metathesis Polymerization, Degradation, and Reformation

The enormous global production and use of polymers and plastics, combined with slower and less efficient disposal and recycling methods, have led to a worldwide growth in plastic waste. Here, we describe an approach that builds degradability into macromolecular polyolefins through the design of telechelic oligomers with reactive functional groups that enables control over polymer deconstruction and reconstruction. Our work exploits disulfide-containing polymers that have emerged as promising cyclable materials due to their dynamic reversibility (bond formation and cleavage) driven by redox chemistry under mild conditions. Specifically, we describe the synthesis of a telechelic α,ω-dithiopolycyclooctene (PCOE) by ring-opening metathesis polymerization using a dithioacetate chain transfer agent, followed by deprotection to convert the chain-end thioacetates to thiols. This process was studied towards control over the degree of oxidation to yield disulfide-containing PCOE, followed by an evaluation of reductive degradation and oxidative repolymerization. Overall, this approach facilitates the production of disulfide-containing unsaturated polyolefins and the integration of degradable and reformable moieties into soluble, processable, metathesis-derived polymers.

Lee, Kyoungwon↗